GENERAL INFO

Title: 000233840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1074.46766253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2063 -0.5025 2.1710 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2155 -101.5278 -98.3586 4.8144 -5.8373 6.4595

JOB |

Energies

Energy Value Units
SCF Done: -1074.46760079 Eh
Zero-point correction 0.205813 Eh
Thermal correction to Energy 0.219465 Eh
Thermal correction to Enthalpy 0.220409 Eh
Thermal correction to Gibbs Free Energy 0.162531 Eh
Sum of electronic and zero-point Energies -1074.261788 Eh
Sum of electronic and thermal Energies -1074.248136 Eh
Sum of electronic and thermal Enthalpies -1074.247192 Eh
Sum of electronic and thermal Free Energies -1074.305070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 -2.1053 -1.0896 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8591 -103.8986 -93.7487 -8.7547 -0.1315 2.4642

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